Detailed information for compound 1107044

Basic information

Technical information
  • TDR Targets ID: 1107044
  • Name: 2,2-dimethyl-5-[[(2-nitrophenyl)amino]methyli dene]-1,3-dioxane-4,6-dione
  • MW: 292.244 | Formula: C13H12N2O6
  • H donors: 1 H acceptors: 4 LogP: 2.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC(C)(C)OC(=O)C1=CNc1ccccc1[N+](=O)[O-]
  • InChi: 1S/C13H12N2O6/c1-13(2)20-11(16)8(12(17)21-13)7-14-9-5-3-4-6-10(9)15(18)19/h3-7,14H,1-2H3
  • InChiKey: KUVZCUQVRLWDDN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2-dimethyl-5-[[(2-nitrophenyl)amino]methylene]-1,3-dioxane-4,6-dione
  • 2,2-dimethyl-5-[[(2-nitrophenyl)amino]methylene]-1,3-dioxane-4,6-quinone
  • STOCK2S-62914
  • ZINC03913494

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.1642 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4725 0.4001
Toxoplasma gondii exonuclease III APE 0.004 0.1207 0.3047
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1642 0.3579
Echinococcus granulosus geminin 0.0165 0.6981 0.6566
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.1207 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.3961 0.5675
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.3468 0.2572
Echinococcus granulosus mitogen activated protein kinase 0.005 0.1642 0.0495
Toxoplasma gondii melibiase subfamily protein 0.01 0.3961 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.3961 0.5675
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.1642 0.0495
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.1207 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4725 0.4001
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.1642 0.0495
Giardia lamblia Kinase, CMGC MAPK 0.005 0.1642 1
Schistosoma mansoni hypothetical protein 0.0165 0.6981 1
Trypanosoma brucei protein kinase, putative 0.005 0.1642 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.152 0.2177
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.1642 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.3961 0.3132
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.3961 0.3132
Echinococcus multilocularis survival motor neuron protein 1 0.023 1 1
Brugia malayi hypothetical protein 0.0119 0.4866 0.4161
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.3961 0.5675
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.3468 0.4968
Loa Loa (eye worm) hypothetical protein 0.0066 0.2424 0.1384
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.1207 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.1642 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1207 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1642 0.3579
Loa Loa (eye worm) hypothetical protein 0.0119 0.4866 0.4161
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.3468 0.4968
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.1207 0.5
Brugia malayi MAP kinase sur-1 0.005 0.1642 0.0495
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.1642 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.4866 0.4161
Schistosoma mansoni ap endonuclease 0.004 0.1207 0.1729
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0066 0.2424 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1642 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.3961 0.3132
Loa Loa (eye worm) hypothetical protein 0.023 1 1
Echinococcus multilocularis geminin 0.0165 0.6981 0.6566
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.1642 1
Schistosoma mansoni hypothetical protein 0.0047 0.152 0.2177
Brugia malayi Melibiase family protein 0.0066 0.2424 0.1384
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0225 0.9781 0.9751
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.3468 0.2572
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.1207 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.1642 0.4146
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1642 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1642 0.3579
Brugia malayi MH2 domain containing protein 0.0116 0.4725 0.4001
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.2424 0.3472
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.1642 0.0495
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.1642 0.0495
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.2424 0.3472
Brugia malayi follicle stimulating hormone receptor 0.0225 0.9781 0.9751
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.3468 0.2572
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.3468 0.4968
Onchocerca volvulus Huntingtin homolog 0.0119 0.4866 1
Echinococcus granulosus survival motor neuron protein 1 0.023 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1207 0.5
Schistosoma mansoni ap endonuclease 0.004 0.1207 0.1729
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.3468 0.2572
Schistosoma mansoni hypothetical protein 0.0165 0.6981 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.152 0.0356
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1642 0.3579
Schistosoma mansoni serine/threonine protein kinase 0.005 0.1642 0.2353
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.3468 0.2572
Onchocerca volvulus Huntingtin homolog 0.0119 0.4866 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.3961 0.5675
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.3468 0.2572

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) >= 411 uM Cytotoxicity against human MT4 cells after 4 days by MTT assay ChEMBL. 19748781
IC50 (functional) > 200 uM Antileishmanial activity against Leishmania donovani MHOM/IN/78/80/DD8 promastigote by alamar blue method ChEMBL. 19748781
IC50 (functional) > 200 uM Antileishmanial activity against Leishmania donovani MHOM/IN/78/80/DD8 amastigote by alamar blue method ChEMBL. 19748781
IC50 (functional) > 200 uM Antitrichomonal activity against Trichomonas vaginalis TVR79 after 48 hrs by optical microscopy ChEMBL. 19748781
IC50 (ADMET) > 500 uM Cytotoxicity against human THP1 cells after 72 hrs by propidium iodide staining-based flow cytometry ChEMBL. 19748781
IC50 (functional) > 500 uM Antimalarial activity against chloroquine, pyrimethamine, proguanil-resistant Plasmodium falciparum infected in human erythrocytes after 48 hrs by flow cytometry ChEMBL. 19748781

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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